data_35021 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35021 _Entry.Title ; Beyond single-state RNA structural biology: MD/NMR description of temperature-sensitive dynamic RNA ensembles - GCAA ARIA 1+3 motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-11 _Entry.Accession_date 2025-10-11 _Entry.Last_release_date 2026-06-25 _Entry.Original_release_date 2026-06-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Leopold D. . . . 35021 2 A. Oxenfarth A. . . . 35021 3 F. Thomasen F. E. . . 35021 4 F. Kuemmerer F. . . . 35021 5 R. Schnieders R. . . . 35021 6 G. Pinter G. . . . 35021 7 A. Wacker A. . . . 35021 8 H. Jonker H. R.A. . . 35021 9 B. Fuertig B. . . . 35021 10 C. Richter C. . . . 35021 11 K. Lindorff-Larsen K. . . . 35021 12 H. Schwalbe H. . . . 35021 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Conformational Ensemble' . 35021 GCAA . 35021 'High Resolution' . 35021 MD . 35021 'Model Hairpin' . 35021 RNA . 35021 Tetraloop . 35021 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35021 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 91 35021 '15N chemical shifts' 23 35021 '1H chemical shifts' 108 35021 '31P chemical shifts' 14 35021 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-06-30 . original BMRB . 35021 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9SYD 'BMRB Entry Tracking System' 35021 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35021 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42215280 _Citation.DOI 10.1261/rna.081067.126 _Citation.Full_citation . _Citation.Title ; Integrated NMR/MD investigation reveals differences after reweighting in conformational ensembles of GAAG and GCAA tetraloops. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM RNARFU _Citation.Journal_ISSN 1469-9001 _Citation.Journal_CSD 2122 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2026 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Leopold D. . . . 35021 1 2 A. Oxenfarth A. . . . 35021 1 3 F. Thomasen F. E. . . 35021 1 4 F. Kummerer F. . . . 35021 1 5 R. Schnieders R. . . . 35021 1 6 G. Pinter G. . . . 35021 1 7 A. Wacker A. . . . 35021 1 8 H. Jonker H. R.A. . . 35021 1 9 B. Furtig B. . . . 35021 1 10 C. Richter C. . . . 35021 1 11 K. Lindorff-Larsen K. . . . 35021 1 12 H. Schwalbe H. . . . 35021 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35021 _Assembly.ID 1 _Assembly.Name 'RNA hairpin with GCAA tetraloop' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 35021 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35021 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCACGCAAGUGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4500.763 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 35021 1 2 . G . 35021 1 3 . C . 35021 1 4 . A . 35021 1 5 . C . 35021 1 6 . G . 35021 1 7 . C . 35021 1 8 . A . 35021 1 9 . A . 35021 1 10 . G . 35021 1 11 . U . 35021 1 12 . G . 35021 1 13 . C . 35021 1 14 . C . 35021 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 35021 1 . G 2 2 35021 1 . C 3 3 35021 1 . A 4 4 35021 1 . C 5 5 35021 1 . G 6 6 35021 1 . C 7 7 35021 1 . A 8 8 35021 1 . A 9 9 35021 1 . G 10 10 35021 1 . U 11 11 35021 1 . G 12 12 35021 1 . C 13 13 35021 1 . C 14 14 35021 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 35021 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2086595 'no natural source' . 'synthetic RNA' . . . . . synthetic RNA . . . . . . . . . . . . . 35021 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 35021 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . '14mer RNA hairpin with GCAA tetraloop' 35021 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35021 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM RNA hairpin with GCAA tetraloop, 50 mM potassium phosphate, 50 uM DSS, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA hairpin with GCAA tetraloop' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 35021 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 35021 1 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 35021 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 35021 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM RNA hairpin with GCAA tetraloop, 50 mM potassium phosphate, 50 uM DSS, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA hairpin with GCAA tetraloop' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.7 . . mM . . . . 35021 2 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 35021 2 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 35021 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 35021 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] RNA hairpin with GCAA tetraloop, 50 mM potassium phosphate, 50 uM DSS, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA hairpin with GCAA tetraloop' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 35021 3 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 35021 3 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 35021 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 35021 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM [U-13C; U-15N] RNA hairpin with GCAA tetraloop, 50 mM potassium phosphate, 50 uM DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA hairpin with GCAA tetraloop' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.7 . . mM . . . . 35021 4 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 35021 4 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 35021 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 35021 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM [U-13C; U-15N] RNA hairpin with GCAA tetraloop, 50 mM potassium phosphate, 50 uM DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA hairpin with GCAA tetraloop' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 35021 5 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 35021 5 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 35021 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 35021 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM [U-13C; U-15N] RNA hairpin with GCAA tetraloop, 50 mM potassium phosphate, 50 uM DSS, 20 mg/mL Pf1 phage, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA hairpin with GCAA tetraloop' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 35021 6 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 35021 6 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 35021 6 4 'Pf1 phage' 'natural abundance' . . . . . . 20 . . mg/mL . . . . 35021 6 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 35021 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 35021 1 pH 6.4 . pH 35021 1 pressure 1 . atm 35021 1 temperature 308 . K 35021 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35021 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.2.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 35021 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 35021 1 processing . 35021 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35021 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details ; Lee W, Tonelli M, Markley JL Goddard TD, and Kneller DG ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM-SPARKY . . 35021 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35021 2 'peak picking' . 35021 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35021 _Software.ID 3 _Software.Type . _Software.Name PALES _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zweckstetter and Bax' . . 35021 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 35021 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 35021 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 35021 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35021 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 35021 _Software.ID 5 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 35021 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35021 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 35021 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 35021 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 35021 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 35021 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 35021 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 35021 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 35021 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 700 . . . 35021 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 800 . . . 35021 1 4 NMR_spectrometer_4 Bruker 'AVANCE NEO' . 900 . . . 35021 1 5 NMR_spectrometer_5 Bruker 'AVANCE III HD' . 600 . . . 35021 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 35021 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 35021 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 35021 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 6 $sample_6 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 35021 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 35021 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 6 $sample_6 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 35021 1 6 '3D qHCP' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35021 1 7 '2D qHCP' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35021 1 8 '2D P-FIDS' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35021 1 9 '3D HCC-TOCSY-CCH-E.COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35021 1 10 '2D HNN-COSY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 35021 1 11 '2D gamma HCCH' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35021 1 12 '2D gamma HCNCH' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35021 1 13 '2D gamma HCP' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 35021 1 14 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 35021 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35021 1 16 '2D HCN' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35021 1 17 '3D forward directed HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 35021 1 18 '3D HCP' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 35021 1 19 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 35021 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 35021 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 35021 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35021 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 35021 1 P 31 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.404807356 . . . . . 35021 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 35021 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 35021 1 2 '2D 1H-13C HSQC' . . . 35021 1 3 '2D 1H-13C HSQC' . . . 35021 1 4 '2D 1H-15N HSQC' . . . 35021 1 5 '2D 1H-15N HSQC' . . . 35021 1 6 '3D qHCP' . . . 35021 1 7 '2D qHCP' . . . 35021 1 8 '2D P-FIDS' . . . 35021 1 9 '3D HCC-TOCSY-CCH-E.COSY' . . . 35021 1 10 '2D HNN-COSY' . . . 35021 1 11 '2D gamma HCCH' . . . 35021 1 12 '2D gamma HCNCH' . . . 35021 1 13 '2D gamma HCP' . . . 35021 1 14 '2D 1H-13C HSQC' . . . 35021 1 15 '2D 1H-15N HSQC' . . . 35021 1 16 '2D HCN' . . . 35021 1 17 '3D forward directed HCCH-TOCSY' . . . 35021 1 18 '3D HCP' . . . 35021 1 19 '2D 1H-1H NOESY' . . . 35021 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1' H 1 5.823 0.01 . 1 . . . . A 1 G H1' . 35021 1 2 . 1 . 1 1 1 G H2' H 1 4.938 0.01 . 1 . . . . A 1 G H2' . 35021 1 3 . 1 . 1 1 1 G H3' H 1 4.746 0.01 . 1 . . . . A 1 G H3' . 35021 1 4 . 1 . 1 1 1 G H4' H 1 4.541 0.01 . 1 . . . . A 1 G H4' . 35021 1 5 . 1 . 1 1 1 G H5' H 1 4.435 0.01 . . . . . . A 1 G H5' . 35021 1 6 . 1 . 1 1 1 G H8 H 1 8.156 0.01 . 1 . . . . A 1 G H8 . 35021 1 7 . 1 . 1 1 1 G C1' C 13 92.108 0.05 . 1 . . . . A 1 G C1' . 35021 1 8 . 1 . 1 1 1 G C2' C 13 75.125 0.05 . 1 . . . . A 1 G C2' . 35021 1 9 . 1 . 1 1 1 G C3' C 13 74.487 0.05 . 1 . . . . A 1 G C3' . 35021 1 10 . 1 . 1 1 1 G C4' C 13 83.645 0.05 . 1 . . . . A 1 G C4' . 35021 1 11 . 1 . 1 1 1 G C5' C 13 67.030 0.05 . 1 . . . . A 1 G C5' . 35021 1 12 . 1 . 1 1 1 G C8 C 13 139.169 0.05 . 1 . . . . A 1 G C8 . 35021 1 13 . 1 . 1 1 1 G N1 N 15 133.7 0.05 . 1 . . . . A 1 G N1 . 35021 1 14 . 1 . 1 1 1 G N9 N 15 167.0 0.05 . 1 . . . . A 1 G N9 . 35021 1 15 . 1 . 1 1 1 G P P 31 -0.14 0.01 . 1 . . . . A 1 G P . 35021 1 16 . 1 . 1 2 2 G H1 H 1 13.31 0.01 . 1 . . . . A 2 G H1 . 35021 1 17 . 1 . 1 2 2 G H1' H 1 5.913 0.01 . 1 . . . . A 2 G H1' . 35021 1 18 . 1 . 1 2 2 G H2' H 1 4.557 0.01 . 1 . . . . A 2 G H2' . 35021 1 19 . 1 . 1 2 2 G H3' H 1 4.626 0.01 . 1 . . . . A 2 G H3' . 35021 1 20 . 1 . 1 2 2 G H4' H 1 4.559 0.01 . 1 . . . . A 2 G H4' . 35021 1 21 . 1 . 1 2 2 G H5' H 1 4.551 0.01 . . . . . . A 2 G H5' . 35021 1 22 . 1 . 1 2 2 G H5'' H 1 4.248 0.01 . . . . . . A 2 G H5'' . 35021 1 23 . 1 . 1 2 2 G H8 H 1 7.597 0.01 . 1 . . . . A 2 G H8 . 35021 1 24 . 1 . 1 2 2 G C1' C 13 93.060 0.05 . 1 . . . . A 2 G C1' . 35021 1 25 . 1 . 1 2 2 G C2' C 13 75.439 0.05 . 1 . . . . A 2 G C2' . 35021 1 26 . 1 . 1 2 2 G C3' C 13 73.089 0.05 . 1 . . . . A 2 G C3' . 35021 1 27 . 1 . 1 2 2 G C4' C 13 82.441 0.05 . 1 . . . . A 2 G C4' . 35021 1 28 . 1 . 1 2 2 G C5' C 13 65.815 0.05 . 1 . . . . A 2 G C5' . 35021 1 29 . 1 . 1 2 2 G C8 C 13 136.734 0.05 . 1 . . . . A 2 G C8 . 35021 1 30 . 1 . 1 2 2 G N1 N 15 148.7 0.05 . 1 . . . . A 2 G N1 . 35021 1 31 . 1 . 1 2 2 G N9 N 15 169.5 0.05 . 1 . . . . A 2 G N9 . 35021 1 32 . 1 . 1 2 2 G P P 31 -0.72 0.01 . 1 . . . . A 2 G P . 35021 1 33 . 1 . 1 3 3 C H1' H 1 5.534 0.01 . 1 . . . . A 3 C H1' . 35021 1 34 . 1 . 1 3 3 C H2' H 1 4.497 0.01 . 1 . . . . A 3 C H2' . 35021 1 35 . 1 . 1 3 3 C H3' H 1 4.577 0.01 . 1 . . . . A 3 C H3' . 35021 1 36 . 1 . 1 3 3 C H4' H 1 4.465 0.01 . 1 . . . . A 3 C H4' . 35021 1 37 . 1 . 1 3 3 C H5 H 1 5.314 0.01 . 1 . . . . A 3 C H5 . 35021 1 38 . 1 . 1 3 3 C H5' H 1 4.607 0.01 . . . . . . A 3 C H5' . 35021 1 39 . 1 . 1 3 3 C H5'' H 1 4.144 0.01 . . . . . . A 3 C H5'' . 35021 1 40 . 1 . 1 3 3 C H6 H 1 7.726 0.01 . 1 . . . . A 3 C H6 . 35021 1 41 . 1 . 1 3 3 C C1' C 13 93.845 0.05 . 1 . . . . A 3 C C1' . 35021 1 42 . 1 . 1 3 3 C C2' C 13 75.441 0.05 . 1 . . . . A 3 C C2' . 35021 1 43 . 1 . 1 3 3 C C3' C 13 72.247 0.05 . 1 . . . . A 3 C C3' . 35021 1 44 . 1 . 1 3 3 C C4' C 13 81.891 0.05 . 1 . . . . A 3 C C4' . 35021 1 45 . 1 . 1 3 3 C C5 C 13 97.510 0.05 . 1 . . . . A 3 C C5 . 35021 1 46 . 1 . 1 3 3 C C5' C 13 64.552 0.05 . 1 . . . . A 3 C C5' . 35021 1 47 . 1 . 1 3 3 C C6 C 13 141.641 0.05 . 1 . . . . A 3 C C6 . 35021 1 48 . 1 . 1 3 3 C N1 N 15 150.8 0.05 . 1 . . . . A 3 C N1 . 35021 1 49 . 1 . 1 3 3 C N3 N 15 196.6 0.05 . 1 . . . . A 3 C N3 . 35021 1 50 . 1 . 1 3 3 C P P 31 -1.14 0.01 . 1 . . . . A 3 C P . 35021 1 51 . 1 . 1 4 4 A H1' H 1 5.967 0.01 . 1 . . . . A 4 A H1' . 35021 1 52 . 1 . 1 4 4 A H2 H 1 7.395 0.01 . 1 . . . . A 4 A H2 . 35021 1 53 . 1 . 1 4 4 A H2' H 1 4.493 0.01 . 1 . . . . A 4 A H2' . 35021 1 54 . 1 . 1 4 4 A H3' H 1 4.680 0.01 . 1 . . . . A 4 A H3' . 35021 1 55 . 1 . 1 4 4 A H4' H 1 4.496 0.01 . 1 . . . . A 4 A H4' . 35021 1 56 . 1 . 1 4 4 A H5' H 1 4.588 0.01 . . . . . . A 4 A H5' . 35021 1 57 . 1 . 1 4 4 A H5'' H 1 4.158 0.01 . . . . . . A 4 A H5'' . 35021 1 58 . 1 . 1 4 4 A H8 H 1 8.044 0.01 . 1 . . . . A 4 A H8 . 35021 1 59 . 1 . 1 4 4 A C1' C 13 93.000 0.05 . 1 . . . . A 4 A C1' . 35021 1 60 . 1 . 1 4 4 A C2 C 13 153.292 0.05 . 1 . . . . A 4 A C2 . 35021 1 61 . 1 . 1 4 4 A C2' C 13 75.819 0.05 . 1 . . . . A 4 A C2' . 35021 1 62 . 1 . 1 4 4 A C3' C 13 72.782 0.05 . 1 . . . . A 4 A C3' . 35021 1 63 . 1 . 1 4 4 A C4' C 13 82.038 0.05 . 1 . . . . A 4 A C4' . 35021 1 64 . 1 . 1 4 4 A C5' C 13 65.000 0.05 . 1 . . . . A 4 A C5' . 35021 1 65 . 1 . 1 4 4 A C8 C 13 139.456 0.05 . 1 . . . . A 4 A C8 . 35021 1 66 . 1 . 1 4 4 A N1 N 15 221.9 0.05 . 1 . . . . A 4 A N1 . 35021 1 67 . 1 . 1 4 4 A N9 N 15 170.9 0.05 . 1 . . . . A 4 A N9 . 35021 1 68 . 1 . 1 4 4 A P P 31 -0.81 0.01 . 1 . . . . A 4 A P . 35021 1 69 . 1 . 1 5 5 C H1' H 1 5.382 0.01 . 1 . . . . A 5 C H1' . 35021 1 70 . 1 . 1 5 5 C H2' H 1 4.348 0.01 . 1 . . . . A 5 C H2' . 35021 1 71 . 1 . 1 5 5 C H3' H 1 4.286 0.01 . 1 . . . . A 5 C H3' . 35021 1 72 . 1 . 1 5 5 C H4' H 1 4.369 0.01 . 1 . . . . A 5 C H4' . 35021 1 73 . 1 . 1 5 5 C H5 H 1 5.102 0.01 . 1 . . . . A 5 C H5 . 35021 1 74 . 1 . 1 5 5 C H5' H 1 4.471 0.01 . . . . . . A 5 C H5' . 35021 1 75 . 1 . 1 5 5 C H5'' H 1 4.064 0.01 . . . . . . A 5 C H5'' . 35021 1 76 . 1 . 1 5 5 C H6 H 1 7.240 0.01 . 1 . . . . A 5 C H6 . 35021 1 77 . 1 . 1 5 5 C C1' C 13 93.811 0.05 . 1 . . . . A 5 C C1' . 35021 1 78 . 1 . 1 5 5 C C2' C 13 75.845 0.05 . 1 . . . . A 5 C C2' . 35021 1 79 . 1 . 1 5 5 C C3' C 13 72.424 0.05 . 1 . . . . A 5 C C3' . 35021 1 80 . 1 . 1 5 5 C C4' C 13 81.958 0.05 . 1 . . . . A 5 C C4' . 35021 1 81 . 1 . 1 5 5 C C5 C 13 97.648 0.05 . 1 . . . . A 5 C C5 . 35021 1 82 . 1 . 1 5 5 C C5' C 13 65.031 0.05 . 1 . . . . A 5 C C5' . 35021 1 83 . 1 . 1 5 5 C C6 C 13 139.840 0.05 . 1 . . . . A 5 C C6 . 35021 1 84 . 1 . 1 5 5 C N1 N 15 150.3 0.05 . 1 . . . . A 5 C N1 . 35021 1 85 . 1 . 1 5 5 C N3 N 15 195.2 0.05 . 1 . . . . A 5 C N3 . 35021 1 86 . 1 . 1 5 5 C P P 31 -0.91 0.01 . 1 . . . . A 5 C P . 35021 1 87 . 1 . 1 6 6 G H1' H 1 5.672 0.01 . 1 . . . . A 6 G H1' . 35021 1 88 . 1 . 1 6 6 G H2' H 1 4.534 0.01 . 1 . . . . A 6 G H2' . 35021 1 89 . 1 . 1 6 6 G H3' H 1 4.641 0.01 . 1 . . . . A 6 G H3' . 35021 1 90 . 1 . 1 6 6 G H4' H 1 4.396 0.01 . 1 . . . . A 6 G H4' . 35021 1 91 . 1 . 1 6 6 G H5' H 1 4.377 0.01 . . . . . . A 6 G H5' . 35021 1 92 . 1 . 1 6 6 G H5'' H 1 4.088 0.01 . . . . . . A 6 G H5'' . 35021 1 93 . 1 . 1 6 6 G H8 H 1 7.632 0.01 . 1 . . . . A 6 G H8 . 35021 1 94 . 1 . 1 6 6 G C1' C 13 92.179 0.05 . 1 . . . . A 6 G C1' . 35021 1 95 . 1 . 1 6 6 G C2' C 13 76.171 0.05 . 1 . . . . A 6 G C2' . 35021 1 96 . 1 . 1 6 6 G C3' C 13 74.209 0.05 . 1 . . . . A 6 G C3' . 35021 1 97 . 1 . 1 6 6 G C4' C 13 82.811 0.05 . 1 . . . . A 6 G C4' . 35021 1 98 . 1 . 1 6 6 G C5' C 13 65.470 0.05 . 1 . . . . A 6 G C5' . 35021 1 99 . 1 . 1 6 6 G C8 C 13 136.771 0.05 . 1 . . . . A 6 G C8 . 35021 1 100 . 1 . 1 6 6 G N9 N 15 169.6 0.05 . 1 . . . . A 6 G N9 . 35021 1 101 . 1 . 1 6 6 G P P 31 -0.84 0.01 . 1 . . . . A 6 G P . 35021 1 102 . 1 . 1 7 7 C H1' H 1 5.599 0.01 . 1 . . . . A 7 C H1' . 35021 1 103 . 1 . 1 7 7 C H2' H 1 4.334 0.01 . 1 . . . . A 7 C H2' . 35021 1 104 . 1 . 1 7 7 C H3' H 1 4.265 0.01 . 1 . . . . A 7 C H3' . 35021 1 105 . 1 . 1 7 7 C H4' H 1 4.094 0.01 . 1 . . . . A 7 C H4' . 35021 1 106 . 1 . 1 7 7 C H5 H 1 5.643 0.01 . 1 . . . . A 7 C H5 . 35021 1 107 . 1 . 1 7 7 C H5' H 1 4.131 0.01 . . . . . . A 7 C H5' . 35021 1 108 . 1 . 1 7 7 C H5'' H 1 3.937 0.01 . . . . . . A 7 C H5'' . 35021 1 109 . 1 . 1 7 7 C H6 H 1 7.735 0.01 . 1 . . . . A 7 C H6 . 35021 1 110 . 1 . 1 7 7 C C1' C 13 91.843 0.05 . 1 . . . . A 7 C C1' . 35021 1 111 . 1 . 1 7 7 C C2' C 13 76.065 0.05 . 1 . . . . A 7 C C2' . 35021 1 112 . 1 . 1 7 7 C C3' C 13 75.312 0.05 . 1 . . . . A 7 C C3' . 35021 1 113 . 1 . 1 7 7 C C4' C 13 83.757 0.05 . 1 . . . . A 7 C C4' . 35021 1 114 . 1 . 1 7 7 C C5 C 13 98.190 0.05 . 1 . . . . A 7 C C5 . 35021 1 115 . 1 . 1 7 7 C C5' C 13 66.233 0.05 . 1 . . . . A 7 C C5' . 35021 1 116 . 1 . 1 7 7 C C6 C 13 143.473 0.05 . 1 . . . . A 7 C C6 . 35021 1 117 . 1 . 1 7 7 C N1 N 15 152.0 0.05 . 1 . . . . A 7 C N1 . 35021 1 118 . 1 . 1 7 7 C P P 31 0.17 0.01 . 1 . . . . A 7 C P . 35021 1 119 . 1 . 1 8 8 A H1' H 1 5.639 0.01 . 1 . . . . A 8 A H1' . 35021 1 120 . 1 . 1 8 8 A H2 H 1 8.071 0.01 . 1 . . . . A 8 A H2 . 35021 1 121 . 1 . 1 8 8 A H2' H 1 4.382 0.01 . 1 . . . . A 8 A H2' . 35021 1 122 . 1 . 1 8 8 A H3' H 1 4.564 0.01 . 1 . . . . A 8 A H3' . 35021 1 123 . 1 . 1 8 8 A H4' H 1 4.224 0.01 . 1 . . . . A 8 A H4' . 35021 1 124 . 1 . 1 8 8 A H5' H 1 3.868 0.01 . . . . . . A 8 A H5' . 35021 1 125 . 1 . 1 8 8 A H5'' H 1 3.761 0.01 . . . . . . A 8 A H5'' . 35021 1 126 . 1 . 1 8 8 A H8 H 1 8.026 0.01 . 1 . . . . A 8 A H8 . 35021 1 127 . 1 . 1 8 8 A C1' C 13 91.516 0.05 . 1 . . . . A 8 A C1' . 35021 1 128 . 1 . 1 8 8 A C2 C 13 155.211 0.05 . 1 . . . . A 8 A C2 . 35021 1 129 . 1 . 1 8 8 A C2' C 13 77.054 0.05 . 1 . . . . A 8 A C2' . 35021 1 130 . 1 . 1 8 8 A C3' C 13 72.467 0.05 . 1 . . . . A 8 A C3' . 35021 1 131 . 1 . 1 8 8 A C4' C 13 84.111 0.05 . 1 . . . . A 8 A C4' . 35021 1 132 . 1 . 1 8 8 A C5' C 13 66.633 0.05 . 1 . . . . A 8 A C5' . 35021 1 133 . 1 . 1 8 8 A C8 C 13 140.939 0.05 . 1 . . . . A 8 A C8 . 35021 1 134 . 1 . 1 8 8 A N9 N 15 170.0 0.05 . 1 . . . . A 8 A N9 . 35021 1 135 . 1 . 1 8 8 A P P 31 -0.44 0.01 . 1 . . . . A 8 A P . 35021 1 136 . 1 . 1 9 9 A H1' H 1 6.070 0.01 . 1 . . . . A 9 A H1' . 35021 1 137 . 1 . 1 9 9 A H2 H 1 7.941 0.01 . 1 . . . . A 9 A H2 . 35021 1 138 . 1 . 1 9 9 A H2' H 1 4.686 0.01 . 1 . . . . A 9 A H2' . 35021 1 139 . 1 . 1 9 9 A H3' H 1 5.291 0.01 . 1 . . . . A 9 A H3' . 35021 1 140 . 1 . 1 9 9 A H4' H 1 4.513 0.01 . 1 . . . . A 9 A H4' . 35021 1 141 . 1 . 1 9 9 A H5' H 1 4.307 0.01 . . . . . . A 9 A H5' . 35021 1 142 . 1 . 1 9 9 A H5'' H 1 4.160 0.01 . . . . . . A 9 A H5'' . 35021 1 143 . 1 . 1 9 9 A H8 H 1 8.251 0.01 . 1 . . . . A 9 A H8 . 35021 1 144 . 1 . 1 9 9 A C1' C 13 92.132 0.05 . 1 . . . . A 9 A C1' . 35021 1 145 . 1 . 1 9 9 A C2 C 13 154.887 0.05 . 1 . . . . A 9 A C2 . 35021 1 146 . 1 . 1 9 9 A C2' C 13 76.957 0.05 . 1 . . . . A 9 A C2' . 35021 1 147 . 1 . 1 9 9 A C3' C 13 75.038 0.05 . 1 . . . . A 9 A C3' . 35021 1 148 . 1 . 1 9 9 A C4' C 13 83.410 0.05 . 1 . . . . A 9 A C4' . 35021 1 149 . 1 . 1 9 9 A C5' C 13 65.823 0.05 . 1 . . . . A 9 A C5' . 35021 1 150 . 1 . 1 9 9 A C8 C 13 142.074 0.05 . 1 . . . . A 9 A C8 . 35021 1 151 . 1 . 1 9 9 A N9 N 15 172.0 0.05 . 1 . . . . A 9 A N9 . 35021 1 152 . 1 . 1 9 9 A P P 31 -1.38 0.01 . 1 . . . . A 9 A P . 35021 1 153 . 1 . 1 10 10 G H1 H 1 12.98 0.01 . 1 . . . . A 10 G H1 . 35021 1 154 . 1 . 1 10 10 G H1' H 1 4.139 0.01 . 1 . . . . A 10 G H1' . 35021 1 155 . 1 . 1 10 10 G H2' H 1 4.297 0.01 . 1 . . . . A 10 G H2' . 35021 1 156 . 1 . 1 10 10 G H3' H 1 4.216 0.01 . 1 . . . . A 10 G H3' . 35021 1 157 . 1 . 1 10 10 G H4' H 1 4.338 0.01 . 1 . . . . A 10 G H4' . 35021 1 158 . 1 . 1 10 10 G H5' H 1 4.351 0.01 . . . . . . A 10 G H5' . 35021 1 159 . 1 . 1 10 10 G H5'' H 1 4.269 0.01 . . . . . . A 10 G H5'' . 35021 1 160 . 1 . 1 10 10 G H8 H 1 7.836 0.01 . 1 . . . . A 10 G H8 . 35021 1 161 . 1 . 1 10 10 G C1' C 13 92.785 0.05 . 1 . . . . A 10 G C1' . 35021 1 162 . 1 . 1 10 10 G C2' C 13 74.879 0.05 . 1 . . . . A 10 G C2' . 35021 1 163 . 1 . 1 10 10 G C3' C 13 74.543 0.05 . 1 . . . . A 10 G C3' . 35021 1 164 . 1 . 1 10 10 G C4' C 13 83.114 0.05 . 1 . . . . A 10 G C4' . 35021 1 165 . 1 . 1 10 10 G C5' C 13 69.505 0.05 . 1 . . . . A 10 G C5' . 35021 1 166 . 1 . 1 10 10 G C8 C 13 137.701 0.05 . 1 . . . . A 10 G C8 . 35021 1 167 . 1 . 1 10 10 G N1 N 15 147.3 0.05 . 1 . . . . A 10 G N1 . 35021 1 168 . 1 . 1 10 10 G N9 N 15 167.0 0.05 . 1 . . . . A 10 G N9 . 35021 1 169 . 1 . 1 10 10 G P P 31 0.02 0.01 . 1 . . . . A 10 G P . 35021 1 170 . 1 . 1 11 11 U H1' H 1 5.563 0.01 . 1 . . . . A 11 U H1' . 35021 1 171 . 1 . 1 11 11 U H2' H 1 4.630 0.01 . 1 . . . . A 11 U H2' . 35021 1 172 . 1 . 1 11 11 U H3 H 1 13.68 0.01 . 1 . . . . A 11 U H3 . 35021 1 173 . 1 . 1 11 11 U H3' H 1 4.548 0.01 . 1 . . . . A 11 U H3' . 35021 1 174 . 1 . 1 11 11 U H4' H 1 4.421 0.01 . 1 . . . . A 11 U H4' . 35021 1 175 . 1 . 1 11 11 U H5 H 1 5.131 0.01 . 1 . . . . A 11 U H5 . 35021 1 176 . 1 . 1 11 11 U H5' H 1 4.464 0.01 . . . . . . A 11 U H5' . 35021 1 177 . 1 . 1 11 11 U H5'' H 1 4.078 0.01 . . . . . . A 11 U H5'' . 35021 1 178 . 1 . 1 11 11 U H6 H 1 7.725 0.01 . 1 . . . . A 11 U H6 . 35021 1 179 . 1 . 1 11 11 U C1' C 13 93.609 0.05 . 1 . . . . A 11 U C1' . 35021 1 180 . 1 . 1 11 11 U C2' C 13 75.233 0.05 . 1 . . . . A 11 U C2' . 35021 1 181 . 1 . 1 11 11 U C3' C 13 72.534 0.05 . 1 . . . . A 11 U C3' . 35021 1 182 . 1 . 1 11 11 U C4' C 13 82.119 0.05 . 1 . . . . A 11 U C4' . 35021 1 183 . 1 . 1 11 11 U C5 C 13 103.091 0.05 . 1 . . . . A 11 U C5 . 35021 1 184 . 1 . 1 11 11 U C5' C 13 64.629 0.05 . 1 . . . . A 11 U C5' . 35021 1 185 . 1 . 1 11 11 U C6 C 13 140.863 0.05 . 1 . . . . A 11 U C6 . 35021 1 186 . 1 . 1 11 11 U N1 N 15 146.0 0.05 . 1 . . . . A 11 U N1 . 35021 1 187 . 1 . 1 11 11 U N3 N 15 161.4 0.05 . 1 . . . . A 11 U N3 . 35021 1 188 . 1 . 1 11 11 U P P 31 -1.48 0.01 . 1 . . . . A 11 U P . 35021 1 189 . 1 . 1 12 12 G H1 H 1 12.66 0.01 . 1 . . . . A 12 G H1 . 35021 1 190 . 1 . 1 12 12 G H1' H 1 5.818 0.01 . 1 . . . . A 12 G H1' . 35021 1 191 . 1 . 1 12 12 G H3' H 1 4.622 0.01 . 1 . . . . A 12 G H3' . 35021 1 192 . 1 . 1 12 12 G H5' H 1 4.526 0.01 . . . . . . A 12 G H5' . 35021 1 193 . 1 . 1 12 12 G H5'' H 1 4.145 0.01 . . . . . . A 12 G H5'' . 35021 1 194 . 1 . 1 12 12 G H8 H 1 7.757 0.01 . 1 . . . . A 12 G H8 . 35021 1 195 . 1 . 1 12 12 G C1' C 13 92.837 0.05 . 1 . . . . A 12 G C1' . 35021 1 196 . 1 . 1 12 12 G C3' C 13 73.012 0.05 . 1 . . . . A 12 G C3' . 35021 1 197 . 1 . 1 12 12 G C5' C 13 65.447 0.05 . 1 . . . . A 12 G C5' . 35021 1 198 . 1 . 1 12 12 G C8 C 13 136.282 0.05 . 1 . . . . A 12 G C8 . 35021 1 199 . 1 . 1 12 12 G N1 N 15 147.3 0.05 . 1 . . . . A 12 G N1 . 35021 1 200 . 1 . 1 12 12 G N9 N 15 169.7 0.05 . 1 . . . . A 12 G N9 . 35021 1 201 . 1 . 1 12 12 G P P 31 -0.91 0.01 . 1 . . . . A 12 G P . 35021 1 202 . 1 . 1 13 13 C H1' H 1 5.469 0.01 . 1 . . . . A 13 C H1' . 35021 1 203 . 1 . 1 13 13 C H2' H 1 4.178 0.01 . 1 . . . . A 13 C H2' . 35021 1 204 . 1 . 1 13 13 C H3' H 1 4.430 0.01 . 1 . . . . A 13 C H3' . 35021 1 205 . 1 . 1 13 13 C H4' H 1 4.387 0.01 . 1 . . . . A 13 C H4' . 35021 1 206 . 1 . 1 13 13 C H5 H 1 5.264 0.01 . 1 . . . . A 13 C H5 . 35021 1 207 . 1 . 1 13 13 C H5' H 1 4.542 0.01 . . . . . . A 13 C H5' . 35021 1 208 . 1 . 1 13 13 C H5'' H 1 4.061 0.01 . . . . . . A 13 C H5'' . 35021 1 209 . 1 . 1 13 13 C H6 H 1 7.669 0.01 . 1 . . . . A 13 C H6 . 35021 1 210 . 1 . 1 13 13 C C1' C 13 94.388 0.05 . 1 . . . . A 13 C C1' . 35021 1 211 . 1 . 1 13 13 C C2' C 13 75.706 0.05 . 1 . . . . A 13 C C2' . 35021 1 212 . 1 . 1 13 13 C C3' C 13 72.200 0.05 . 1 . . . . A 13 C C3' . 35021 1 213 . 1 . 1 13 13 C C4' C 13 82.152 0.05 . 1 . . . . A 13 C C4' . 35021 1 214 . 1 . 1 13 13 C C5 C 13 97.109 0.05 . 1 . . . . A 13 C C5 . 35021 1 215 . 1 . 1 13 13 C C5' C 13 64.536 0.05 . 1 . . . . A 13 C C5' . 35021 1 216 . 1 . 1 13 13 C C6 C 13 141.149 0.05 . 1 . . . . A 13 C C6 . 35021 1 217 . 1 . 1 13 13 C N1 N 15 151.2 0.05 . 1 . . . . A 13 C N1 . 35021 1 218 . 1 . 1 13 13 C N3 N 15 198.0 0.05 . 1 . . . . A 13 C N3 . 35021 1 219 . 1 . 1 13 13 C P P 31 -1.32 0.01 . 1 . . . . A 13 C P . 35021 1 220 . 1 . 1 14 14 C H1' H 1 6.102 0.01 . 1 . . . . A 14 C H1' . 35021 1 221 . 1 . 1 14 14 C H2' H 1 4.629 0.01 . 1 . . . . A 14 C H2' . 35021 1 222 . 1 . 1 14 14 C H3' H 1 4.940 0.01 . 1 . . . . A 14 C H3' . 35021 1 223 . 1 . 1 14 14 C H4' H 1 4.413 0.01 . 1 . . . . A 14 C H4' . 35021 1 224 . 1 . 1 14 14 C H5 H 1 5.543 0.01 . 1 . . . . A 14 C H5 . 35021 1 225 . 1 . 1 14 14 C H5' H 1 4.503 0.01 . . . . . . A 14 C H5' . 35021 1 226 . 1 . 1 14 14 C H5'' H 1 4.095 0.01 . . . . . . A 14 C H5'' . 35021 1 227 . 1 . 1 14 14 C H6 H 1 7.482 0.01 . 1 . . . . A 14 C H6 . 35021 1 228 . 1 . 1 14 14 C C1' C 13 92.077 0.05 . 1 . . . . A 14 C C1' . 35021 1 229 . 1 . 1 14 14 C C2' C 13 85.235 0.05 . 1 . . . . A 14 C C2' . 35021 1 230 . 1 . 1 14 14 C C3' C 13 77.917 0.05 . 1 . . . . A 14 C C3' . 35021 1 231 . 1 . 1 14 14 C C4' C 13 85.629 0.05 . 1 . . . . A 14 C C4' . 35021 1 232 . 1 . 1 14 14 C C5 C 13 99.223 0.05 . 1 . . . . A 14 C C5 . 35021 1 233 . 1 . 1 14 14 C C5' C 13 65.750 0.05 . 1 . . . . A 14 C C5' . 35021 1 234 . 1 . 1 14 14 C C6 C 13 141.770 0.05 . 1 . . . . A 14 C C6 . 35021 1 235 . 1 . 1 14 14 C N1 N 15 150.0 0.05 . 1 . . . . A 14 C N1 . 35021 1 236 . 1 . 1 14 14 C P P 31 -1.17 0.01 . 1 . . . . A 14 C P . 35021 1 stop_ save_